Quantum Chemical Insights into Molecular Interactions and Thermodynamics of Deep Eutectic Solvents: Structure, Charge Transfer, and Properties
Keywords:
Deep Eutectic Solvents, Molecular Interactions, Charge Transfe, Thermodynamic, Vibrational SpectroscopyAbstract
Three well-known deep eutectic solvents (DESs): 1:2 choline chloride/urea (reline), 1:2 choline chloride/ethylene glycol (ethaline), and 1:1 choline chloride/malonic acid (maloline) are the subjects of thorough quantum chemistry experiments in this review work. In these DES systems, the study seeks to clarify the molecular interactions, charge transfer events, and related thermodynamic features. The major interactions in these liquids are determined by combining computational calculations and experimental vibrational spectra correlation. The DESs are found to be stabilized by both conventional hydrogen bonds and C-H•••O/C-H••• interactions between components, with a distinctive hydrogen-bonding network forming in comparison to the neat hydrogen-bond donor dimer. Significant charge transfer from the choline and chloride ions to the hydrogen-bond donor is revealed by charge breakdown analysis, with the cation contributing more. It's interesting to note that there is a connection between.
References
Fraggedakis, Dimitrios, et al. "Theory of coupled ion-electron transfer kinetics." Electrochimica Acta 367 (2021): 137432.
Mohd Yazid, S.N.A., Md Isa, I., Ali, N.M., Hashim, N., Saidin, M.I., Ahmad, M.S., Asiri, A.M., Khan, A., Zainul, R. Graphene/iridium(III) dimer complex composite modified glassy carbon electrode as selective electrochemical sensor for determination of hydroquinone in real-life water samples (2022) International Journal of Environmental Analytical Chemistry, 102 (11), pp. 2607-2624.
Utami, L. A. and Putri, D. H. (2022) “The Effect of Ethanol Solvent Concentration on Antimicrobial Activities The Extract of Andalas Endophytic Bacteria (Morus Macroura Miq.) Fermentation Product”, EKSAKTA: Berkala Ilmiah Bidang MIPA, 21(1), pp. 1-6. doi: 10.24036/eksakta/vol21-iss1/210
Moud, Aref Abbasi. "Recent advances in utility of artificial intelligence towards multiscale colloidal based materials design." Colloid and Interface Science Communications 47 (2022): 100595.
Jmiai, A., et al. "A new trend in corrosion protection of copper in acidic medium by using Jujube shell extract as an effective green and environmentally safe corrosion inhibitor: Experimental, quantum chemistry approach and Monte Carlo simulation study." Journal of Molecular Liquids 322 (2021): 114509.
Sharif, S.N.M., Hashim, N., Isa, I.M., Bakar, S.A., Saidin, M.I., Ahmad, M.S., Mamat, M., Hussein, M.Z., Zainul, R. The impact of a hygroscopic chitosan coating on the controlled release behaviour of zinc hydroxide nitrate-sodium dodecylsulphate-imidacloprid nanocomposites (2020) New Journal of Chemistry, 44 (21), pp. 9097-9108. Cited 2 times.
Antenucci, Achille, et al. "How do arenediazonium salts behave in deep eutectic solvents? A combined experimental and computational approach." Journal of Molecular Liquids 339 (2021): 116743.
Suyanta, Sunarto, Padmaningrum, R.T., Karlinda, Isa, I.M., Rahadian Development of voltammetry analysis method of copper metal ions by solid-state membrane with carbon nanotube (2021) Indonesian Journal of Chemistry, 21 (2), pp. 332-339.
Chen, Yuntian, et al. "Theory-guided hard constraint projection (HCP): A knowledge-based data-driven scientific machine learning method." Journal of Computational Physics 445 (2021): 110624.
Bhattacharya, Debaprem, and Debnarayan Jana. "TPDH-graphene: A new two dimensional metallic carbon with NDR behaviour of its one dimensional derivatives." Physica E: Low-dimensional Systems and Nanostructures 127 (2021): 114569.
Rahmayuni, R., Rifai, H. ., Dwiridal, L., Yuwanda, A. N., Visgus, D. A. and Rahmi, A. (2021) “Distribution Pattern of Magnetic Susceptibility Value of Iron Sand on the Surface of Pasia Jambak Beach Pasia Nan Tigo Padang”, EKSAKTA: Berkala Ilmiah Bidang MIPA, 22(4), pp. 302-310. doi: 10.24036/eksakta/vol22-iss4/274
Borges, Ricardo M., et al. "Quantum chemistry calculations for metabolomics: Focus review." Chemical reviews 121.10 (2021): 5633-5670.
Zainul, R., Oktavia, B., Dewata, I., Efendi, J. Study of Internal Morphology on Preparation of Cu2OThin-Plate using Thermal Oxidation (2018) Journal of Physics: Conference Series, 1116 (4), art. no. 042046, .
Zainul, R., Oktavia, B., Dewata, I., Efendi, J. Thermal and Surface Evaluation on the Process of Forming a Cu2O/CuO Semiconductor Photocatalyst on a Thin Copper Plate (2018) IOP Conference Series: Materials Science and Engineering, 335 (1), art. no. 012039, .
Lu, Shuaihua, et al. "On-the-fly interpretable machine learning for rapid discovery of two-dimensional ferromagnets with high Curie temperature." Chem 8.3 (2022): 769-783.
D’Amico, Rosario Davide, et al. "Cognitive digital twin: An approach to improve the maintenance management." CIRP Journal of Manufacturing Science and Technology 38 (2022): 613-630.
Rahmawati, F., Heliani, K.R., Wijayanta, A.T., Zainul, R., Wijaya, K., Miyazaki, T., Miyawaki, J. Alkaline leaching-carbon from sugarcane solid waste for screen-printed carbon electrode (2023) Chemical Papers, 77 (6), pp. 3399-3411..
Bryant, Saffron J., et al. "Bulk and interfacial nanostructure and properties in deep eutectic solvents: Current perspectives and future directions." Journal of Colloid and Interface Science 608 (2022): 2430-2454.
Parashar, Anubha, et al. "Intra-class variations with deep learning-based gait analysis: A comprehensive survey of covariates and methods." Neurocomputing (2022).
Rahmi, S. T., Rahmad, E. U. ., Purnamasari, D. and Zainul, R. (2023) “Electrolyte Optimization Study on Dry Cell Generator Electrolysis System for Producing Hydrogen Gas Using RSM Method (Response Surface Method)”, EKSAKTA: Berkala Ilmiah Bidang MIPA, 24(02), pp. 226-236. doi: 10.24036/eksakta/vol24-iss02/273.
Rangel-Martinez, Daniel, K. D. P. Nigam, and Luis A. Ricardez-Sandoval. "Machine learning on sustainable energy: A review and outlook on renewable energy systems, catalysis, smart grid and energy storage." Chemical Engineering Research and Design 174 (2021): 414-441.
Zainul, R., Azis, N.A., Isa, I.M., Hashim, N., Ahmad, M.S., Saidin, M.I., Mukdasai, S. Zinc/aluminium–quinclorac layered nanocomposite modified multi-walled carbon nanotube paste electrode for electrochemical determination of bisphenol A (2019) Sensors (Switzerland), 19 (4), art. no. 941, .
Y. A. Djasli, D. Purnamasari, and R. Zainul, “Study of dynamically catalytic system on humic acid phototranformator,” J. Phys. Conf. Ser., vol. 1481, no. 1, 2020, doi: 10.1088/1742-6596/1481/1/012037
Li, Changqing, and Jong-Beom Baek. "The promise of hydrogen production from alkaline anion exchange membrane electrolyzers." Nano Energy 87 (2021): 106162.
Yulis, R., Zainul, R., Mawardi, M. Effect of natrium sulphate concentration on indoor lights photovoltaic performance (2019) Journal of Physics: Conference Series, 1185 (1), art. no. 012019,
Somoza-Tornos, Ana, et al. "Process modeling, techno-economic assessment, and life cycle assessment of the electrochemical reduction of CO2: a review." Iscience 24.7 (2021).
Arsad, A. Z., et al. "Hydrogen electrolyser technologies and their modelling for sustainable energy production: A comprehensive review and suggestions." International Journal of Hydrogen Energy (2023).
Putri, G.E., Arief, S., Jamarun, N., Gusti, F.R., Zainul, R. Microstructural analysis and optical properties of nanocrystalline cerium oxides synthesized by precipitation method (2019) Rasayan Journal of Chemistry, 12 (1), pp. 85-90. Cited 14 times.
Sari, T. K., Riga, R. and Zubir, M. (2021) “Pencil Lead Electrode Modified with Gold Thin Layer for Voltammetric Detection of Chromium (VI)”, EKSAKTA: Berkala Ilmiah Bidang MIPA, 22(2), pp. 145-153. doi: 10.24036/eksakta/vol22-iss2/265.
Basu, M., Puthusserickal A. Hassan, and Sandeep B. Shelar. "Modulation of Surfactant Self-Assembly in Deep Eutectic Solvents and its relevance to Drug Delivery-A Review." Journal of Molecular Liquids (2023): 121301.
Cao, Jun, and Erzheng Su. "Hydrophobic deep eutectic solvents: The new generation of green solvents for diversified and colorful applications in green chemistry." Journal of Cleaner Production 314 (2021): 127965.
Zainul, R., Oktavia, B., Dewata, I., Efendi, J. Study of Internal Morphology on Preparation of Cu2OThin-Plate using Thermal Oxidation (2018) Journal of Physics: Conference Series, 1116 (4), art. no. 042046,
Oktavia, B., Ramadhani, I., Zainul, R. Synthesis of sodium silicate (Na2SiO3) from natural silica using sodium hydroxide (NaOH) (2023) AIP Conference Proceedings, 2673, art. no. 060007, .
Jing, Liquan, et al. "Multifunctional 3D MoSx/Zn3In2S6 nanoflower for selective photothermal-catalytic biomass oxidative and non-selective organic pollutants degradation." Applied Catalysis B: Environmental 318 (2022): 121814.
MadJin, H.M., Hashim, N., Isa, I.M., Hussein, M.Z., Bakar, S.A., Mamat, M., Ahmad, R., Zainul, R. Synthesis and characterisation of zinc hydroxides nitrates–sodium dodecyl sulphate fluazinam nano hosts for release properties (2020) Journal of Porous Materials, 27 (5), pp. 1467-1479.
Zhao, Yuan, et al. "A critical review of recent advances in the production of furfural and 5-hydroxymethylfurfural from lignocellulosic biomass through homogeneous catalytic hydrothermal conversion." Renewable and Sustainable Energy Reviews 139 (2021): 110706.
Wijaya, K., Pratika, R.A., Nadia, A., Rahmawati, F., Zainul, R., Oh, W.C., Saputri, W.D. Recent Trends and Application of Nanomaterial Based on Carbon Paste Electrodes: A Short Review (2023) Evergreen, 10 (3), pp. 1374-1387.
Yang, Kaihua, et al. "Recent advances in CdS-based photocatalysts for CO2 photocatalytic conversion." Chemical Engineering Journal 418 (2021): 129344.
Zainul, R., Hashim, N., Yazid, S.N.A.M., Sharif, S.N.M., Ahmad, M.S., Saidin, M.I., Suyanta, Sobry, M.M.C., Isa, I.M. Magnesium layered hydroxide-3-(4-methoxyphenyl) propionate modified single-walled carbon nanotubes as sensor for simultaneous determination of Bisphenol A and Uric Acid (2021) International Journal of Electrochemical Science, 16, art. no. 210941, pp. 1-12. Cited 3 times
Lestari, I., Ramadhanty, Y., Marlinda, L. . and Ngatijo, N. (2021) “Preparation and Characterization of Magnetite Fe3O4-Activated Carbon Composite as Adsorbent Cr(VI) Ion ”, EKSAKTA: Berkala Ilmiah Bidang MIPA, 22(4), pp. 238-247. doi: 10.24036/eksakta/vol22-iss4/284.
